Search results for " tin"

Electrochemical conversion of carbon dioxide to formic acid at Sn and BDD cathodes

2019

Electrochemical reduction of CO2 to useful compounds in the aqueous electrolyte has been actively investigated as alternative technologies to contribute to curbing the rising levels of CO2 in the atmosphere. Many researchers have focused on the CO2 reduction to formic acid, which is considered one of the main target-products owing to its usefulness for agriculture, chemical and pharmaceutical industry, and it is expected to be a good hydrogen storage medium for an upcoming H2-energy-based society [1,2]. In the last few years, an increasing attention was devoted to the utilization of tin electrode for its low cost, low toxicity as well as the high selectivity towards the synthesis of formic …

Phytosociological remarks on residual woodlands of Laurus nobilis in Sicily

2010

A phytosociological study was done of Laurus nobilis woodlands in Sicily. The analysis, based on 18 relevés, supports the definition of a new syntaxon (Acantho mollis-Lauretum nobilis ass. nov.), considered as a vicariant of similar vegetation aspects described in other Mediterranean areas (Iberian and Italian peninsulas). The study mainly includes some unpublished sites where polycormic individuals of laurel, sometimes reaching 13-15 meters in height, dominates the tree layer. This vegetation is also characterized by some laurophyllous species (Hedera helix, Rhamnus alaternus, Smilax aspera and sometimes Viburnum tinus) and lianas (Rubia peregrina var. longifolia, Asparagus acutifolius, Ta…

DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and trimethyltin(IV) compounds

2008

We have tested several computational protocols, at the nonrelativistic DFT level of theory, for the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) spin-spin coupling constants in di- and trimethyltin(IV) derivatives with various ligands. Quite a good agreement with experimental data has been found with several hybrid functionals and a double-zeta basis set for a set of molecules comprising tetra-, penta-, and hexa-coordinated tin(IV). Then, some of the protocols have been applied to the calculation of the 2J(119Sn, 1H) of the aquodimethyltin(IV) ion and dimethyltin(IV) complex with D-ribonic acid and to the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) of the dimethyltin(IV)-glycylglycin…

Pressurized CO2 Electrochemical Conversion to Formic Acid: From Theoretical Model to Experimental Results

2019

To curb the severely rising levels of carbon dioxide in the atmosphere, new approaches to capture and utilize this greenhouse gas are currently being investigated. In the last few years, many researches have focused on the electrochemical conversion of CO2 to added-value products in aqueous electrolyte solutions. In this backdrop, the pressurized electroreduction of CO2 can be assumed an up-and-coming alternative process for the production of valuable organic chemicals [1-3]. In this work, the process was studied in an undivided cell with tin cathode in order to produce formic acid and develop a theoretical model, predicting the effect of several operative parameters. The model is based on …

Tin-DNA complexes investigated by nuclear inelastic scattering of synchrotron radiation

2005

Nuclear inelastic scattering (NIS) of synchrotron radiation has been used to investigate the dynamics of tin ions chelated by DNA. Theoretical NIS spectra have been simulated with the help of density functional theory (DFT) calculations using 12 models for different binding sites of the tin ion in (CH3)Sn(DNAPhosphate)2. The simulated spectra are compared with the measured spectrum of the tin-DNA complex.

2014

article i nfo Objective:Thisstudy (ID:NCT01205906) comparedtheimpact of theworkingalliancebetween the therapistand the client on treatmentoutcome ina group and an Internet-based cognitive behavior therapy (GCBT vs. ICBT) for chronic tinnitus. Methods: The Working Alliance Inventory — Short Revised (WAI-SR, scale range: 1-5) was administered to 26 GCBT and 38 ICBT participants after treatment weeks 2, 5, and 9, and the Tinnitus Handicap Inventory (THI) be- fore and after the treatment. Results: High alliance ratings were found in both ICBT (WAI-SR total scores at week 9:M =3 .59,SD= 0.72) and GCBT (WAI-SRtotal scoresatweek 9: M =4 .20,SD= 0.49), butsignificantlyhigher ratings occurred inGCBT…

Electrochemistry of TiO2–iron hexacyanocobaltate composite electrodes

2014

Abstract In this paper we investigate the electrochemical behavior of iron hexacyanocobaltate (FeHCC) in comparison to the cobalt hexacyanoferrate (CoHCF). The best results were achieved on electrochemical synthesized film of FeHCC on the TiO2 modified electrodes. The chemical and physical characterizations confirm the formation of the FeHCC with the classical cubic crystal structure of the Prussian blue analogs, with cell parameter a very close to 10 A, as well as the formation of micro aggregates of TiO2 covered by FeHCC. The synthesis was performed on various substrates such as glassy carbon (GC), graphite foil (GF) and indium tin oxide (ITO) in order to develop new technological applica…

Karplus-Type Dependence of Vicinal119Sn-13C and119Sn-1H Spin-Spin Couplings in Organotin(IV) Derivatives: A DFT Study

2009

The empirical Karplus-type dependence of (3)J((119)Sn,(13)C) and (3)J((119)Sn,(1)H) couplings in organotin(IV) derivatives has been computationally validated by DFT methods both at the nonrelativistic and scalar ZORA relativistic level. A preliminary calibration of the computational protocols, by comparing experimental and calculated couplings for a Set Of Suitable rigid molecules, revealed their high predictive power: in particular, relativistic results for (3)J((119)Sn,(13)C) have a mean absolute error of just above 2 Hz, over a range of values up to about 70 Hz. The latter protocol has then been used to study in detail the influence of substituents and multiple paths connecting the coupl…

Relativistic DFT Calculation of (119)Sn Chemical Shifts and Coupling Constants in Tin Compounds.

2006

The nuclear shielding and spin-spin coupling constants of (119)Sn in stannane, tetramethylstannane, methyltin halides Me4-nSnXn (X = Cl, Br, I; n = 1-3), tin halides, and some stannyl cations have been investigated computationally by DFT methods and Slater all-electron basis sets, including relativistic effects by means of the zeroth order regular approximation (ZORA) method up to spin-orbit coupling. Calculated (119)Sn chemical shifts generally correlate well with experimental values, except when several heavy halogen atoms, especially iodine, are bound to tin. In such cases, calculated chemical shifts are almost constant at the scalar (spin-free) ZORA level; only at the spin-orbit level i…

A DFT study of the vicinal 3J(119Sn,13C) and 3J(119Sn,1H) coupling constants in trimethyl- and chlorodimethyl-stannyl propanoates.

2013

Abstract We have tested the performance of DFT protocols, both at the Scalar relativistic ZORA and non-relativistic level of theory, for the calculation of the 3 J( 119 Sn, 13 C) and 3 J( 119 Sn, 1 H) vicinal couplings for a series of flexible organotin(IV) derivatives with formula XMe2SnCHRCHR′COOMe (X = Me, Cl; R, R′ = Me, Ph). A satisfactory agreement between experimental and calculated vicinal couplings has been obtained by taking into account the conformational behaviour of the compounds investigated. The protocols used, mainly the relativistic one, were found to give a correct picture of the populations and a sufficiently high overall performance in calculating the vicinal couplings, …